Phenothrin_RR_CONF76_gas

Title:	Phenothrin_RR_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410702
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF76_gas
O	0.439319	-2.725283	-1.125195
O	0.036548	-2.664787	1.073306
O	2.172628	2.008428	-0.979614
C	-2.950581	-3.013516	0.179145
C	-2.680954	-1.571150	0.435582
C	-1.756094	-2.349347	-0.483937
C	-4.071961	-3.394128	-0.758481
C	-2.755589	-4.004022	1.301136
C	-3.537425	-0.488822	-0.113156
C	-0.365698	-2.597599	-0.057447
C	-3.105432	0.720384	-0.475115
C	-4.047251	1.759174	-1.003883
C	-1.672969	1.146466	-0.385723
C	1.829184	-2.845940	-0.860729
C	2.436443	-1.563111	-0.362053
C	2.017923	-0.340605	-0.876126
C	3.435762	-1.589736	0.599569
C	2.597173	0.833017	-0.426723
C	4.025918	-0.409461	1.028232
C	3.612197	0.810330	0.521177
C	1.639864	2.976939	-0.185189
C	1.577882	4.253684	-0.731546
C	1.136222	2.734968	1.087452
C	1.009701	5.285486	-0.004469
C	0.575869	3.782378	1.805355
C	0.508283	5.058822	1.270000
H	-2.240586	-1.367724	1.409034
H	-1.871187	-2.154011	-1.543808
H	-5.022956	-3.439331	-0.223876
H	-3.890205	-4.379931	-1.189111
H	-4.187577	-2.689760	-1.581930
H	-1.978685	-3.704764	1.999469
H	-2.495629	-4.990108	0.911275
H	-3.686940	-4.107602	1.861103
H	-4.599135	-0.702920	-0.197809
H	-4.038020	2.653370	-0.376128
H	-5.072833	1.395902	-1.057674
H	-3.750702	2.081553	-2.005092
H	-1.573567	2.048778	0.221916
H	-1.278443	1.403280	-1.372530
H	-1.024022	0.386880	0.045705
H	2.268567	-3.124179	-1.819995
H	2.025315	-3.656752	-0.155040
H	1.235058	-0.287514	-1.622532
H	3.748968	-2.534609	1.025542
H	4.808311	-0.438735	1.774892
H	4.065096	1.733267	0.859576
H	1.971866	4.425584	-1.724683
H	1.165143	1.742633	1.517609
H	0.964557	6.276194	-0.437308
H	0.183914	3.588396	2.795256
H	0.069656	5.867979	1.837660

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.419938
O1	C10	1.343295
O2	C10	1.202048
O3	C18	1.366572
O3	C21	1.361236
C4	C5	1.489590
C4	C8	1.509300
C4	C6	1.519078
C4	C7	1.510464
C5	H27	1.087619
C5	C9	1.485291
C5	C6	1.518707
C6	C10	1.475372
C6	H28	1.083849
C7	H30	1.091002
C7	H31	1.089757
C7	H29	1.091896
C8	H33	1.091758
C8	H34	1.091653
C8	H32	1.086648
C9	H35	1.086385
C9	C11	1.334096
C11	C13	1.497160
C11	C12	1.498567
C12	H36	1.092588
C12	H38	1.092835
C12	H37	1.089348
C13	H40	1.093340
C13	H39	1.092370
C13	H41	1.088225
C14	H43	1.092648
C14	C15	1.504358
C14	H42	1.091176
C15	C16	1.390666
C15	C17	1.387106
C16	C18	1.383793
C16	H44	1.082967
C17	H45	1.082745
C17	C19	1.387474
C18	C20	1.388993
C19	H46	1.081895
C19	C20	1.384254
C20	H47	1.082333
C21	C22	1.390117
C21	C23	1.389899
C22	C24	1.384228
C22	H48	1.082171
C23	C25	1.387965
C23	H49	1.081943
C24	H50	1.082077
C24	C26	1.388189
C25	C26	1.385815
C25	H51	1.082202
C26	H52	1.081373

Total SCF energy

	Value	Units
Total Energy	-1117.84654736	Eh
Nuclear Repulsion	2312.01491247	Eh
Electronic Energy	-3429.86145983	Eh
One Electron Energy	-6112.83361060	Eh
Two Electron Energy	2682.97215077	Eh
Potential Energy	-2230.71118979	Eh
Kinetic Energy	1112.86464243	Eh
Virial Ratio	2.00447665
Dispersion correction	-0.027411797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.46836	23.32549	-0.14287
y	-4.07680	4.12490	0.04810
z	0.70245	-0.90589	-0.20344
μ [Debye]			0.64360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84654736	Eh
Final Single Point Energy	-1117.87395916
Nuclear Repulsion	2312.01491247	Eh
Dispersion correction	-0.027411797	Eh

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